Regular Article PHYSICAL

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RESEARCH
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Phys. Chem. Res., Vol. 3, No. 4, 279-291, December 2015.

DOI: 10.22036/pcr.2015.10448

An Efficient Method for Correlation of Vapor Pressure of Gaseous Compounds

Containing C-H-O

M. Reiszadeh*, E. Sanjari, Z. Jali and M. Saviz Baktash

Chemical Engineering Department, Shahreza Branch, Islamic Azad University, Shahreza, Iran
(Received 8 May 2015, Accepted 8 August 2015)

Prediction of available vapor pressure data in the case of compounds containing C-H-O led to derivations and recommendations of
standard equations for this property. The accuracy of vapor pressure estimations is essential to use as a basis to calculate acentric factor,
thermal and equilibrium properties. In this study, according to the previous work, an accurate equation to estimate vapor pressure is
developed to 130 pure C-H-O compounds as a function of reduced temperature and critical pressure. With new proposed equation, vapor
pressures have been calculated in comparison with experimental data reported in literature for 2019 data points of 130 pure C-H-O
compounds and the overall average absolute relative deviation is only 0.333%. The accuracy of the developed equation has been compared
to that of Antoine and other mostly used equations. Our comparisons show that new equation leads to more accurate results than those of
literature methods.

Keywords: Vapor pressure, C-H-O, Pure compounds, Correlation, Antoine

INTRODUCTION parameters in equations of state [3-7].

Reliable liquid vapor pressure prediction is essential to
develop equations of state to simulate, evaluate and
optimize chemical processes. The accuracy of vapor
pressure calculations is very important because of using as a
basis to calculate acentric factor, thermal and equilibrium
properties [1]. Authentic vapor pressure data are important
in process design equipment. Most oil and gas processing
operations such as oil refinery requires vapor pressure data
for estimation of phase equilibrium. The vapor pressure or
equilibrium vapor pressure is a good indication of liquid
evaporation rate in combustion modeling. In numerical
simulations, significant changes in the fuel atomization and
evaporation rates lead to change in fuel vapor pressure [2].
Because of absence and limited range of vapor pressure
experimental data in the literature, some researchers have
used different vapor pressure correlations to estimate
*Corresponding author. E-mail: reiszadeh@iaush.ac.ir
Numerous empirical vapor pressure equations have been
published until now. The best known are those of Wagner
[8], Clausius, Antoine, Frost-Kalkwarf, Cox, Gomez-
Thodos, Lee-Kesler, Ambrose-Walton, Riedel [9,10] and
Lemmon-Goodwin [11]. The most common of all vapor
pressure correlations is Antoine [12] with three constant
parameters, which is valid only within a limited temperature
range. In this work we extend the previous equation [13] to
130 pure mostly used C-H-O compounds which are formed
with only C, H and O elements. Based on this model, a
predictive correlation is developed. The source of saturated
vapor pressure experimental data used in this study is Ref.
[14].
VAPOR PRESSURE CORRELATION
MODELS
Antoine Correlation
The Antoine vapor pressure correlation was modified
 Reiszadeh et al./Phys. Chem. Res., Vol. 3, No. 4, 279-291, December 2015.

based on Clapeyron equation. It is widely used to estimate ln ( Pc / 1 .01325 )  f (0)

(Tbr )
 (9)
vapor pressures over limited temperature range [12]. The f (1) (Tbr )
Antoine correlation is shown below:
Where ω is the acentric factor, Pc is the critical pressure
B (1)
ln Pvp  A  (bars) of the fluid, and τ = 1-Tr.
T C

where Pvp is the vapor pressure (mmHg), T is the Riedel Correlation Method
temperature (°C) and the constant values of A, B and C for Riedel [16] proposed a vapor pressure equation in
some species are presented in Appendix A in [9]. following form:

B (10)
Lee-Kesler’s Method ln Pvpr  A   C ln Tr  DTr6
Tr
Lee-Kesler equation [9] is one of the successful methods
to predict vapor pressure using six-parameter formulations. 6
the Tr term allows description of the inflection point of the
(2) vapor pressure curve in the high-pressure region.
ln Pvpr  f (0) (Tr )  f (1) (Tr )
Parameters A, B, C and D are functions of T, Tc, Tb and Pc.
( 0) 6.09648 (3)
f  5.92714   1.28862 ln Tr  0.169347 Tr6
Tr Wagner Equation
Wagner [8] used an elaborate statistical method to
(1) 15.6875 (4) present an equation for representing the vapor pressure
f  15.2518   13.4721ln Tr  0.43577 Tr6
Tr behavior of nitrogen and argon over the wide temperature
Where Pvpr is the reduced vapor pressure which is equal to range. The resulting equation is:
P/Pc. Pc is the critical pressure (pascal), ω is the acentric
factor, Tr is the reduced temperature which is equal to T/Tc, P  A  B 1.5  C 2.5  D 5 (11)
ln  sat  
and Tc is the critical temperature (K) of the fluid. Values for  Pc  1
Tc and Pc can be found in the literature for many pure
substances [10,15]. where τ = 1 – T/Tc, Pc is the critical pressure and Tc is the
critical temperature.
Ambrose-Walton Corresponding States Method Luis et al. [1] determined Wagner equation parameters
Ambrose and Walton [10] developed another for 257 substances with low deviations. However, there are
representation of the Pitzer expansion with an additional a few joint substances with the present work for a correct
term f (2) (Tr). comparison with Wagner [8] and Luis [1] work.

ln Pvpr  f (0) (Tr )  f (1) (Tr )   2 f ( 2) (Tr ) (5)

Sanjari Equation
Sanjari [13] tried to find a new simple equation for the
( 0)  5.97616  1 .29874 1.5  0.60394 2.5  1.06841 5
f  vapor pressure of pure substances. It is a four-constant non-
Tr
(6) linear correlation that reproduces vapor-liquid equilibrium
data with high accuracy even at low reduced temperatures.
(1)  5.03365  1.11505 1.5  5.41217 2.5  7.46628 5 Sanjari [13] empirical correlation was presented as follow:
f 
Tr
(7) b (12)
ln Pvpr  a   c ln Tr  d Tr2
( 2)  0.64771  2.41539 1.5  4.26979 2.5  3.25259 5 Tr
f 
Tr where Pvpr is reduced vapor pressure which is equal to P/Pc,
(8) Tr = T/Tc is the reduced temperature, and the coefficients a,
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b, c and d are constant parameters. parameters, (R2) of each substance in fitting procedure is
presented in Table 1.
DEVELOPED EQUATION The obtained equation presented in this study is:

This work tries to develop a new model to estimate B

ln Pvpr  A   C Tr  B Tr1.9
vapor pressure of pure C-H-O compounds by the help of Tr (13)
vapor pressure experimental data more accurate than other
models in terms of reduced temperature and critical Also Table 1 shows the number of data points, critical
pressure. There are many available data in sources [14] to temperatures, critical pressures, and temperature ranges of
allow the proposition of a model for vapor pressure of pure experimental data for each substance.
substances. After multiple regression analysis, the
coefficients A, B, C and D are constant parameters and their RESULT AND DISCUSSION
values for 130 C-H-O substances are presented in Table 1.
Also for more information about obtained constant We carried out calculations for 130 pure C-H-O

Table 1. Critical Properties, Temperature Range, and Tuned Coefficients to be Used in Eq. (13)

No of Tc Pc
Name Formula T min T max A B C D R2
data (K) (bar)
1 Methane CH4 19 92.2 126.5 190.6 45.99 6.194 -4.791 2.287 -1.770 0.9999
2 Methanol CH4O 59 288.0 307.3 512.6 80.97 10.480 -8.620 2.048 -2.120 1
3 Acetylene C2 H 2 27 192.6 206.3 308.3 61.38 10.144 -23.343 -37.848 14.216 1
4 Ketene C2 H 2 O 10 185.4 223.8 370.0 58.10 29.282 89.015 258.332 -138.313 1
5 Ethylene C2 H 4 26 123.5 188.6 282.3 50.41 7.153 -8.766 -5.805 1.628 0.9999
6 Ethylene oxide-1 C2 H 4 O 29 223.8 305.0 469.2 71.90 8.159 -12.356 -12.604 4.579 0.9999
7 Acetic acid C2 H 4 O 2 18 303.0 399.6 592.0 57.86 10.464 -17.219 -20.340 7.158 1
8 Ethane C2 H 6 33 135.7 199.9 305.3 48.72 6.793 -9.405 -7.673 2.832 0.9998
9 Dimethyl ether C2 H 6 O 11 194.9 248.2 400.1 53.70 8.778 -9.727 -5.507 0.768 1
10 Ethanol C2 H 6 O 31 273.2 366.6 513.9 61.48 12.783 -12.081 -3.029 -0.797 1
11 Ethylene glycol C2 H 6 O 2 31 323.2 473.2 720.0 82.00 14.511 -17.592 -15.724 3.083 0.9999
12 Propyne C3 H 4 31 161.6 254.3 402.4 56.30 8.142 -6.167 3.025 -2.034 1
13 Cyclopropane C3 H 6 13 183.1 241.1 397.9 54.95 8.299 -7.487 -1.137 -1.284 0.9999
14 Propylene C3 H 6 12 165.8 226.0 364.9 46.00 7.974 -9.573 -6.454 1.573 1
15 1-Propen-3-ol C3 H 6 O 6 294.2 370.2 545.1 56.20 8.901 74.808 207.609 -92.656 1
16 Acetone-1 C3 H 6 O 8 310.8 329.2 508.2 47.02 10.651 -23.859 -37.590 14.350 1
17 Acetone-2 C3 H 6 O 15 260.2 328.4 508.2 47.02 9.791 -11.902 -8.904 2.092 0.9999
18 Propylene oxide C3 H 6 O 6 249.0 307.9 482.3 49.20 8.663 -20.191 -30.873 12.868 0.9999
19 Ethyl formate C3 H 6 O 2 13 277.0 326.7 508.4 47.42 10.460 -16.032 -18.428 5.997 0.9999
20 Methyl acetate C3 H 6 O 2 15 274.9 329.0 506.6 47.50 10.846 -10.195 -3.289 -1.076 1
21 Propanoic acid-1 C3 H 6 O 2 13 329.7 401.5 600.8 46.17 33.898 401.502 1042.786 -488.724 0.9996
22 Propane C3 H 8 12 166.0 231.4 369.8 42.48 8.305 -8.035 -2.244 -0.603 0.9999

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Table 1. Continued

23 1-Propanol C3 H 8 O 19 333.3 377.7 536.8 51.75 14.901 -14.368 -6.194 -0.644 1

24 2-Propanol C3 H 8 O 17 325.5 362.4 508.3 47.64 15.696 -15.566 -7.862 -0.197 1
25 Methyl ethyl ether C3 H 8 O 5 278.2 280.9 437.8 44.00 -154.15 -1.406 -156.452 202.070 0.9967
Ethyleneglycol
26
monomethyl ether
C3 H 8 O 2 19 329.3 396.7 564.0 50.10 8.656 2.348 27.943 -12.297 0.9999
27 Methylal C3 H 8 O 2 8 273.2 308.2 480.6 39.52 10.539 12.562 52.390 -26.208 0.9999
28 Glycerol C3 H 8 O 3 20 456.4 533.6 850.0 75.00 25.580 36.894 131.011 -71.951 0.9997
29 2-Methylpropane C4H10 9 188.1 261.5 407.8 36.40 8.611 -9.391 -4.963 0.607 1
30 Butane C4H10 11 195.1 272.8 425.1 37.96 8.575 -10.806 -8.368 2.272 1
31 2-Butanol C4H10O 16 345.5 380.3 538.2 42.19 18.180 -20.322 -17.514 2.092 1
32 Diethyl ether C4H10O 17 212.4 293.0 466.7 36.40 10.039 -12.409 -10.023 2.350 1
33 Isobuatol C4H10O 16 353.4 388.8 547.8 43.00 17.615 -19.136 -15.015 1.440 1
Methyl propyl -
34
ether
C4H10O 26 272.6 312.5 476.3 38.01 -25.025 429.443 1047.258
445.512
0.9886
35 Tert-butanol C4H10O 14 333.9 362.7 506.2 39.73 21.593 -27.649 -31.402 6.105 0.9999
36 2-Ethoxyethanol C4H10O2 13 336.2 407.2 569.0 42.40 11.131 -12.768 -6.555 1.473 0.9999
37 Diethylene glycol C4H10O3 25 403.2 516.2 744.6 46.00 21.353 -80.597 -163.449 64.865 0.9999
38 Diacetylene C4 H 2 14 195.0 273.2 478.0 58.63 27.235 -8.355 13.458 -29.218 0.9998
-
39 Diacetylene C4 H 2 8 199.6 234.0 478.0 58.63 222.903 201.670 703.191
579.689
0.9999
40 Furan C4 H 4 O 13 275.7 334.6 490.2 55.00 9.263 -11.452 -9.070 2.224 1
41 1,2-Butadiene C4 H 6 12 197.7 271.7 425.4 43.30 8.816 -9.450 -4.862 0.396 0.9999
-
42 1,3-Butadiene C4 H 6 4 191.3 249.2 425.4 43.30 33.545 58.221 186.212
110.576
1
43 1-Butyne C4 H 6 17 194.4 282.7 443.2 49.50 9.728 -9.743 -4.116 -0.335 1
44 Cyclobutene C4 H 6 12 196.1 275.1 446.3 52.66 3.494 -19.517 -35.062 19.053 0.9999
45 Vinyl acetate C4 H 6 O 2 12 295.0 345.2 519.1 39.58 10.659 -15.820 -17.128 5.554 0.9999
46 Acetic anhydride C4 H 6 O 3 22 336.0 412.6 606.0 40.00 12.669 -19.308 -22.874 7.000 0.9999
47 1-Butene C4 H 8 21 195.7 269.5 419.6 40.20 9.409 6.245 34.493 -18.060 0.9992
48 2-Methylpropene C4 H 8 7 216.4 273.2 417.9 39.99 8.581 -18.771 -28.232 11.048 0.9999
49 Cis-2-butene C4 H 8 17 203.1 295.9 435.6 42.06 8.822 -11.331 -9.352 2.576 1
50 Cyclobutane C4 H 8 12 213.2 285.3 459.9 49.80 8.054 -9.827 -6.720 1.745 1
51 Trans-2-butene C4 H 8 11 201.7 274.1 428.6 41.02 8.451 -11.130 -9.217 2.775 1
52 Butyraldehyde C4 H 8 O 9 303.9 347.2 537.2 43.20 12.017 30.822 98.864 -48.704 0.9999
53 Isobutyraldehyde C4 H 8 O 10 286.1 336.0 507.0 41.00 11.060 -12.528 -8.845 1.056 0.9999
Methyl ethyl
54
ketone
C4 H 8 O 17 315.9 361.6 535.5 41.54 10.199 -12.017 -8.524 1.780 1
55 Tetrahydrofurane C4 H 8 O 15 296.3 372.9 540.2 51.88 9.132 -11.153 -8.371 2.030 1
56 1,4-Dioxane C4 H 8 O 2 11 293.2 378.2 587.0 52.08 9.029 -9.343 -3.441 0.323 0.9999
57 Butyric acid C4 H 8 O 2 8 364.1 436.4 615.7 40.64 17.899 -35.425 -55.172 18.708 1
58 Ethyl acetate C4 H 8 O 2 16 288.7 349.0 523.3 38.80 11.201 -14.378 -12.874 3.276 1
59 Methyl propionate C4 H 8 O 2 15 293.7 351.9 530.6 40.04 11.676 -22.425 -32.464 11.616 0.9999

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Table 1. Continued

60 Propyl formate C4 H 8 O 2 16 299.4 355.5 538.0 40.63 9.388 31.513 98.492 -45.589 0.9997
60 Propyl formate C4 H 8 O 2 16 299.4 355.5 538.0 40.63 9.388 31.513 98.492 -45.589 0.9997
61 1-Pentene C5H10 8 286.0 303.9 464.8 35.60 6.658 11.674 45.614 -20.265 1
62 2-Methyl-1-butene C5H10 13 274.3 335.8 465.0 34.00 9.403 -11.464 -8.728 2.105 1
63 2-Methyl-2-butene C5H10 14 277.2 343.7 470.0 34.20 12.278 -22.139 -31.789 10.302 0.9999
64 3-Methyl-1-butene C5H10 11 273.4 324.3 452.7 35.30 8.679 -9.930 -5.975 1.208 1
65 Cis-2-pentene C5H10 14 274.7 342.0 475.9 36.54 9.308 -10.930 -7.478 1.598 1
66 Cyclopentane C5H10 11 288.9 323.2 511.7 45.10 8.691 -8.556 -2.688 -0.375 1
67 Trans-2-pentene C5H10 14 274.2 341.4 475.4 36.54 9.157 -10.593 -6.819 1.417 1
68 Diethyl ketone C5H10O 17 329.7 384.5 560.9 37.40 10.843 -13.114 -10.308 2.260 0.9999
Methyl propyl
69
ketone
C5H10O 18 329.8 384.8 561.1 36.94 10.985 -13.714 -11.677 2.733 0.9996
70 Butyl formate C5H10O2 19 302.3 385.6 559.0 35.10 9.380 -8.013 1.244 -1.341 0.9999
71 Ethyl propanoate C5H10O2 16 306.9 371.5 546.0 33.62 12.130 -16.160 -16.045 4.145 1
72 Propyl acetate C5H10O2 15 312.2 374.0 549.7 33.60 12.123 -17.737 -19.975 5.907 1
73 Sec butyl formate C5H10O2 16 302.9 373.0 546.0 35.80 15.331 -125.01 -282.665 121.299 0.9995
74 Iso pentane C5H12 7 289.4 301.7 460.4 33.80 8.461 -6.957 1.295 -1.817 1
75 Neopentane C5H12 15 231.2 282.6 433.8 31.96 4.606 -7.775 -5.189 3.904 0.9998
76 Pentane C5H12 9 286.4 310.0 469.7 33.70 9.120 -9.269 -3.510 -0.030 1
77 1-Pentanol C5H12O 19 347.9 429.1 588.1 38.97 17.902 -18.720 -13.780 0.599 1
78 2-Pentanol C5H12O 10 298.1 383.3 560.3 36.75 19.220 -24.520 -26.800 5.413 0.9999
79 Ethyl propyl ether C5H12O 15 293.5 335.7 500.2 33.70 9.374 -3.961 10.589 -6.157 0.9999
80 Methyl butyl ether C5H12O 18 296.1 342.1 512.7 33.71 9.956 -7.344 2.716 -3.129 0.9999
81 Diethoxymethane C5H12O2 16 273.2 348.2 524.0 32.80 10.965 -14.938 -14.389 3.935 0.9999
82 Propyl cellosive C5H12O2 8 350.3 421.9 615.2 36.51 14.992 -27.217 -39.545 13.091 0.9999
83 Isoperene C5 H 8 12 256.9 306.4 484.0 38.50 9.151 -6.660 2.431 -2.954 1
84 Spiropentane C5 H 8 14 279.8 344.0 499.7 52.13 13.073 -42.184 -81.335 31.396 0.9998
2,3-Dimethyl-1,3-
85
butadien
C6H10 9 273.2 341.6 526.0 35.20 9.366 -7.046 2.191 -2.657 0.9999
86 3-Hexyne C6H10 21 253.2 297.6 544.0 35.30 9.834 17.955 64.819 -30.959 0.9995
87 1-Hexene C6H12 13 289.0 337.5 504.0 32.10 9.750 -10.975 -6.760 1.117 1
2,3-Dimethyl-2-
88
butene
C6H12 9 302.2 346.4 528.0 33.20 9.814 -11.186 -7.430 1.433 1
3,3-Dimethyl-1-
89
butene
C6H12 16 263.7 314.7 480.0 32.90 9.092 -10.329 -6.404 1.136 1
90 Cyclohexane-1 C6H12 17 293.1 354.7 553.8 40.80 9.249 -10.439 -6.590 1.078 0.9993
91 Cyclohexane-2 C6H12 5 279.5 294.1 553.8 40.80 -144.57 -339.40 -962.417 598.050 1
92 Cyclohexanol C6H12O 16 366.9 433.9 650.1 42.60 19.078 -3.649 22.998 -18.117 0.9999
93 Butyl acetate C6H12O2 15 332.9 399.2 575.4 30.90 12.350 -18.316 -20.811 6.278 0.9999
2,2-Dimethyl
94
butane
C6H14 11 288.5 323.7 489.0 31.00 9.054 -9.589 -4.534 0.377 1
2,3-Dimethyl
95
butane
C6H14 13 287.4 331.9 500.0 31.50 9.264 -10.662 -6.828 1.333 1

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Table 1. Continued

96 2-Methyl pentane C6H14 14 285.9 334.2 497.7 30.40 9.567 -10.130 -4.906 0.417 1
97 2-Methyl pentane C6H14 13 288.4 337.2 504.4 31.24 9.538 -10.871 -6.841 1.265 1
98 Hexane C6H14 16 286.2 342.7 507.6 30.25 10.069 -12.293 -9.543 2.236 1
99 1-Hexanol C6H14O 13 325.4 430.5 610.3 34.17 20.021 -27.337 -32.894 7.502 0.9999
100 2-Hexanol C6H14O 14 298.2 415.2 585.9 33.10 16.962 -18.219 -13.751 1.177 0.9999
101 2-Methyl-1-pentanol C6H14O 13 298.2 418.2 604.4 34.50 14.651 -8.919 6.469 -6.273 0.9999
102 2-Methyl-4-pentanol C6H14O 13 423.2 406.2 604.4 34.50 -5.135 99.704 255.113 -101.817 0.9997
103 3-Hexanol C6H14O 13 298.2 411.2 579.3 33.10 10.862 4.685 36.147 -16.836 0.9999
104 DiIsopropyl ether C6H14O 19 296.7 340.4 500.1 28.80 11.860 -22.185 -31.822 11.028 0.9999
105 Dipropyle ether C6H14O 22 299.7 361.8 530.6 30.28 10.828 -14.290 -13.176 3.543 0.9999
106 Ethyl butyl ether C6H14O 20 311.3 364.5 531.0 29.90 11.177 -15.278 -15.103 4.213 0.9999
107 Benzene C6 H 6 19 287.7 354.1 562.1 48.95 9.273 -12.057 -10.562 2.855 1
108 Phenol C6 H 6 O 6 380.3 454.9 694.3 61.30 13.300 -20.817 -26.005 7.857 1
0.9993
109 Resorcinol C6 H 6 O 2 18 424.7 549.7 810.0 74.90 15.409 -5.758 15.613 -11.227
61
110 Pyrogallol C6 H 6 O 3 19 473.4 582.2 830.0 88.10 -37.723 303.780 728.207 -287.737 0.9971
1,1-
111
Dimethylcyclopentane
C7H14 18 288.6 361.9 547.0 34.45 9.547 -11.221 -7.815 1.567 1
112 1-heptene C7H14 17 294.8 367.7 537.3 29.20 10.480 -12.557 -9.440 2.037 1
Cis-1,2-
113
dimethylcyclopentane
C7H14 20 296.5 373.6 565.2 34.45 9.402 3.316 28.068 -14.420 0.9999
Cis-1,3-
114
dimethylcyclopentane
C7H14 18 299.1 365.8 551.0 34.45 9.618 -11.750 -8.953 2.073 1
115 Cycloheptane C7H14 15 341.4 432.2 604.2 38.20 9.493 -11.575 -8.891 2.074 1
116 Ethylcyclopentane C7H14 20 301.9 377.5 569.5 34.00 9.720 -11.881 -9.147 2.170 1
117 Methylcyclohexane C7H14 20 298.7 375.0 572.1 34.80 9.340 -11.596 -9.143 2.276 1
trans-1,2-
118
Dimethylcyclopentane
C7H14 18 299.3 365.9 553.2 34.45 9.608 -12.801 -11.627 3.286 1
Trans-1,3-
119
dimethylcyclopentane
C7H14 19 291.2 364.8 553.0 34.45 9.543 -11.738 -9.131 2.185 1
2,4-Dimethyl-3-
120
pentanone
C7H14O 8 321.2 398.4 576.0 30.20 10.531 -7.905 2.629 -3.192 1
121 Butyl propanoate C7H14O2 11 305.6 366.1 594.6 28.00 -0.264 -67.436 -153.661 79.966 0.9992
122 Heptanoic acid C7H14O2 20 385.8 422.7 677.3 30.43 29.157 -278.87 -644.471 277.287
123 2,2-Dimethylpentane C7H16 17 288.5 353.2 520.5 27.70 9.818 -10.578 -5.665 0.631 1
124 2,3-Dimethylpentane C7H16 20 290.7 363.8 537.3 29.10 10.272 -16.307 -19.319 6.427 9999
125 2,4-Dimethylpentane C7H16 13 286.9 340.4 519.8 27.40 10.209 -11.441 -7.245 1.123 1
126 2-Methylhexane C7H16 18 291.7 363.0 530.4 27.40 10.520 -12.308 -8.828 1.737 1
127 3-Ethylpentane C7H16 15 294.3 365.9 540.6 28.90 10.321 -12.095 -8.675 1.727 1
128 3-Methylhexane C7H16 15 293.1 363.8 535.2 28.10 19.328 13.122 62.693 -38.855 0.9987
129 Heptane C7H16 19 299.1 372.4 540.2 27.40 10.904 -13.543 -11.294 2.665 1
130 Toluene C7 H 8 20 308.5 384.7 591.8 41.08 9.883 -8.093 0.319 -2.305 0.9999

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compounds. The values of the vapor pressure, temperature, corresponded values of experimental data are presented in
critical pressure, critical temperature, boiling point, and Fig. 1.
acentric factor, (used for calculation of literature models) In Table 2, average absolute relative deviation
were taken from data bank [15]. (AARD%) of the calculated vapor pressure from proposed
model and literature methods for all 130 substances with
To compare the accuracy of the presented empirical respect to the values given by experimental data are
model, calculated vapor pressures for all substances versus presented. It shows that new presented model is more

0.08

0.07
Calculated reduced vapor pressure

0.06

0.05

0.04

0.03

0.02

0.01

0
0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08

Experimental reduced vapor pressure

Fig. 1. Accuracy of presented model vs. experimental data.

Table 2. Average Absolute Relative Deviation of Four Literature Equations Compared to New Method

Name Formula Lee kesler Antoine Ambrose Riedel This study

Methane CH4 2.557 0.061 0.472 0.896 0.375

Methanol CH4O 12.803 0.075 10.740 8.736 0.096

Acetylene C2 H 2 1.096 0.056 0.069 4.151 0.033

Ketene C2 H 2 O 7.757 1.070 10.666 2.468 0.434

Ethylene C2 H 4 0.580 2.391 2.013 0.595 0.052

Ethylene oxide-1 C2 H 4 O 1.197 0.099 1.425 0.780 0.326

Acetic acid C2 H 4 O 2 13.951 0.147 12.166 7.816 0.076

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Table 2. Continued

Ethane C2 H 6 2.926 0.213 0.778 0.881 0.198

Dimethyl ether C2 H 6 O 3.595 0.045 0.330 1.162 0.022

Ethanol C2 H 6 O 3.034 0.078 1.855 1.721 0.019

Ethylene glycol C2 H 6 O 2 15.006 0.116 18.783 10.372 1.178

Propyne C3 H 4 5.024 0.354 4.339 4.261 0.716

Cyclopropane C3 H 6 2.027 0.143 1.513 0.582 0.102

Propylene C3 H 6 1.551 0.109 2.292 0.610 0.079

1-Propen-3-ol C3 H 6 O 7.884 0.525 5.370 6.673 0.106

Acetone C3 H 6 O 2.669 0.011 1.189 1.469 0.010

Propylene oxide C3 H 6 O 5.986 0.153 3.223 1.933 0.066

Ethyl formate C3 H 6 O 2 1.527 0.054 1.528 0.793 0.052

Methyl acetate C3 H 6 O 2 3.913 0.053 1.168 1.244 0.039

Propanoic acid-1 C3 H 6 O 2 4.391 1.332 2.557 2.663 1.065

Propane C3 H 8 2.825 0.137 0.556 1.522 0.079

1-Propanol C3 H 8 O 1.531 0.015 2.075 1.628 0.005

2-Propanol C3 H 8 O 1.256 0.011 1.582 1.771 0.003

Methyl ethyl ether C3 H 8 O 3.490 0.191 4.646 2.255 0.138

Ethyleneglycol monomethyl
11.725 0.293 11.164 11.899 0.265
ether C3 H 8 O 2
Methylal C3 H 8 O 2 0.497 0.138 1.848 1.309 0.101

Glycerol C3 H 8 O 3 13.406 3.258 16.029 5.636 1.957

2-Methylpropane C4H10 2.066 0.113 0.781 1.072 0.032

Butane C4H10 2.876 0.174 0.220 1.232 0.142

2-Butanol C4H10O 6.586 0.009 6.219 25.834 0.004

Diethyl ether C4H10O 2.287 0.275 1.876 0.489 0.180

Isobuatol C4H10O 3.527 0.008 3.881 2.930 0.003

Methyl propyl ether C4H10O 3.639 1.971 2.117 2.452 0.491

tert-Butanol C4H10O 2.372 0.069 2.653 2.458 0.096

2-Ethoxyethanol C4H10O2 7.274 0.418 6.843 9.855 0.447

Diethylene glycol C4H10O3 6.552 2.803 8.178 8.408 0.850

Diacetylene C4 H 2 4.207 7.480 5.030 4.859 3.117

Diacetylene C4 H 2 12.051 2.572 17.956 18.135 1.361

Furan C4 H 4 O 1.314 0.004 2.969 0.384 0.004

1,3-Butadiene C4 H 6 3.966 0.313 0.961 1.692 0.303

1,3-Butadiene C4 H 6 6.267 1.099 3.143 3.456 0.000

1-Butyne C4 H 6 3.604 0.304 0.279 1.039 0.059

Cyclobutene C4 H 6 8.147 0.908 5.499 2.503 0.488

Vinyl acetate C4 H 6 O 2 0.823 0.059 1.381 0.453 0.063

Acetic anhydride C4 H 6 O 3 5.351 0.102 3.786 4.525 0.101

1-Butene C4 H 8 1.741 2.127 1.233 1.839 0.864

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Table 2. Continued

2-Methylpropene C4 H 8 1.362 0.204 1.244 1.531 0.199

Cis-2-butene C4 H 8 1.849 0.037 0.799 0.408 0.027

Cyclobutane C4 H 8 8.396 0.117 4.780 3.705 0.098

Trans-2-butene C4 H 8 6.979 0.126 3.923 3.165 0.121

Butyraldehyde C4 H 8 O 1.997 0.276 0.340 0.347 0.085

Isobutyraldehyde C4 H 8 O 6.812 0.078 4.935 4.943 0.076

Methyl ethyl ketone C4 H 8 O 1.049 0.006 0.310 0.737 0.004

Tetrahydrofurane C4 H 8 O 1.677 0.007 0.243 3.885 0.004

1,4-Dioxane C4 H 8 O 2 3.396 0.064 0.724 1.371 0.034

Butyric acid C4 H 8 O 2 4.049 0.194 2.871 1.603 0.297

Ethyl acetate C4 H 8 O 2 2.164 0.023 0.305 0.468 0.023

Methyl propionate C4 H 8 O 2 1.568 0.083 0.938 0.431 0.048

Propyl formate C4 H 8 O 2 2.914 0.513 1.470 1.002 0.716

1-Pentene C5H10 1.142 0.007 0.084 0.207 0.006

2-Methyl-1-butene C5H10 0.170 0.383 1.120 0.264 0.026

2-Methyl-2-butene C5H10 1.962 0.009 1.134 1.199 0.409

3-Methyl-1-butene C5H10 0.906 0.002 0.147 0.328 0.002

Cis-2-pentene C5H10 0.904 0.001 0.318 0.261 0.003

Cyclopentane C5H10 1.322 0.007 0.555 0.214 0.006

Trans-2-pentene C5H10 0.502 0.003 0.678 0.191 0.004

Diethyl ketone C5H10O 0.551 0.026 1.225 0.528 0.002

Methyl propyl ketone C5H10O 0.590 0.891 1.025 0.639 0.047

Butyl formate C5H10O2 2.658 0.862 1.397 1.540 1.019

Ethyl propanoate C5H10O2 2.266 0.223 0.458 0.339 0.131

Propyl acetate C5H10O2 0.879 1.190 1.174 0.146 0.049

Sec butyl formate C5H10O2 2.770 2.671 3.822 3.327 1.072

Iso Pentane C5H12 1.145 0.003 0.232 0.117 0.002

Neopentane C5H12 8.185 0.930 5.876 7.318 0.912

Pentane C5H12 1.360 0.005 0.311 0.266 0.004

1-Pentanol C5H12O 5.089 0.118 5.771 5.084 0.007

2-Pentanol C5H12O 7.656 0.388 8.597 8.328 0.237

Ethyl propyl ether C5H12O 6.802 0.118 5.385 4.442 0.046

Methyl butyl ether C5H12O 1.278 0.112 0.521 1.283 0.100

Diethoxymethane C5H12O2 8.745 0.136 6.924 6.290 0.210

Propyl cellosive C5H12O2 4.844 0.407 3.302 2.494 0.433

Isoperene C5 H 8 8.140 0.035 11.072 3.366 0.020

Spiropentane C5 H 8 4.905 0.010 3.778 16.864 0.720

2,3-Dimethyl-1,3-butadien C6H10 6.359 0.119 10.371 4.570 0.088

3-Hexyne C6H10 10.931 2.106 15.538 7.447 0.826

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Table 2. Continued

1-Hexene C6H12 1.278 0.008 0.394 1.102 0.007

2,3-Dimethyl-2-butene C6H12 4.926 0.005 6.883 2.592 0.003

3,3-Dimethyl-1-butene C6H12 3.052 0.021 1.165 0.676 0.019

Cyclohexane-1 C6H12 0.211 0.014 2.391 0.418 0.008

Cyclohexane-2 C6H12 0.615 0.112 4.228 0.455 0.040

Cyclohexanol C6H12O 16.604 1.157 18.605 9.986 0.692

Butyl acetate C6H12O2 2.282 0.078 0.659 1.761 0.094

2,2-Dimethyl butane C6H14 1.594 0.007 0.363 0.415 0.007

2,3-Dimethyl butane C6H14 1.780 0.007 0.318 0.671 0.006

2-Methyl pentane C6H14 1.210 0.016 0.245 0.768 0.010

2-Methyl pentane C6H14 2.123 0.011 0.547 11.596 0.009

Hexane C6H14 2.107 0.010 0.487 0.771 0.008

1-Hexanol C6H14O 21.798 0.822 24.623 26.730 0.537

2-Hexanol C6H14O 8.487 4.963 9.970 10.758 1.523

2-Methyl-1-pentanol C6H14O 18.590 5.921 21.837 22.302 1.552

2-Methyl-4-pentanol C6H14O 4.043 2.196 4.578 4.382 2.839

3-Hexanol C6H14O 4.287 5.318 5.515 5.946 0.836

DiIsopropyl ether C6H14O 1.711 0.058 0.442 0.712 0.047

Dipropyle ether C6H14O 3.652 0.069 2.135 2.813 0.068

Ethyl butyl ether C6H14O 2.357 0.052 1.134 2.178 0.049

Benzene C6 H 6 0.501 0.009 2.641 0.680 0.009

Phenol C6 H 6 O 2.039 2.207 4.753 0.709 0.025

Resorcinol C6 H 6 O 2 4.245 1.584 3.047 3.571 1.800

Pyrogallol C6 H 6 O 3 9.636 5.323 9.766 9.830 1.972

1,1-Dimethylcyclopentane C7H14 5.227 0.032 3.008 2.327 0.023

1-Heptene C7H14 3.778 0.048 1.929 2.224 0.043

Cis-1,2-dimethylcyclopentane C7H14 3.500 0.511 1.138 1.695 0.673

Cis-1,3-dimethylcyclopentane C7H14 2.015 0.010 1.001 1.500 0.008

Cycloheptane C7H14 1.239 0.008 0.272 0.302 0.007

Ethylcyclopentane C7H14 1.848 0.023 0.517 0.873 0.021

Methylcyclohexane C7H14 1.370 0.456 1.151 0.607 0.012

Trans-1,2-
3.772 0.013 1.648 1.551 0.014
dimethylcyclopentane C7H14
Trans-1,3-
7.782 0.027 5.401 5.829 0.023
dimethylcyclopentane C7H14
2,4-Dimethyl-3-pentanone C7H14O 5.224 0.174 3.220 4.223 0.112

Butyl propanoate C7H14O2 4.003 0.964 6.144 4.720 0.735

Heptanoic acid C7H14O2 7.379 1.249 8.237 11.034 1.091

2,2-Dimethylpentane C7H16 1.758 0.043 0.114 0.773 0.055

2,3-Dimethylpentane C7H16 2.010 0.085 0.179 1.249 0.162

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Table 2. Continued

2,4-Dimethylpentane C7H16 1.905 0.023 0.620 1.170 0.007

2-Methylhexane C7H16 1.489 0.023 0.673 1.289 0.014

3-Ethylpentane C7H16 1.618 0.022 0.829 1.003 0.019

3-Methylhexane C7H16 3.597 2.074 3.047 3.519 1.245

Heptane C7H16 1.938 0.024 0.126 1.086 0.027

Toluene C7 H 8 2.689 0.139 0.275 0.926 0.138

Table 3. Statistical Parameters of the Proposed Equation Against Other Methods

AARD% RMSD

Antoine 0.625 2.832

Ambros-walton 3.840 7.241
Riedel 3.624 7.002
Lee-kesler 4.383 6.468
This study 0.333 0.872

0.9

0.8

0.7
Cumulative frequency

0.6

0.5

0.4

0.3 This study

Antoine
0.2
Lee-Kesler
0.1 Ambros-Walton
Riedel
0
0 0.5 1 1.5 2 2.5 3
AARD%

Fig. 2. Cumulative frequency of literature and new method as a function of AARD%.

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accurate than all literature methods for all of the pure
substances considered in this work.
Table 3 presents the statistical parameters including
average absolute relative deviation (AARD%) and root
mean square deviation (RMSD) of the literature correlations
and new developed equation.
Figure 2 shows the cumulative frequency of the
proposed model and different literature methods versus
average absolute relative deviations. Figure 2 also shows
the accuracy of all considered methods in prediction of
vapor pressure of 130 substances. As shown in Fig. 2,
developed equation is more accurate than four commonly
used models in vapor pressure prediction.
The new method has successfully predicted 85% of all
experimental data with AARD% less than 0.5, and 96.3% of
the data with AARD% less than 2. Only 1% of the vapor
pressure data were predicted with AARD% of more than 3
by the new method. Antoine equation, that is the second
accurate method, predicted 73% of the data with AARD
(%) less than 0.5, and 86% of the data with AARD (%) less
than 1. Hence the superiority of this new method over the
literature correlations has been verified for all data existing
in data bank.
CONCLUSIONS
In this study, various vapor pressure correlations in
literature and a new developed model are evaluated and
compared with each other. It is found that undesirable
predicting deviations are obtained using the Antoine
equation, Lee-Kesler method, Ambrose-Walton method,
and Riedel Method over a wide ranges of temperature. The
Antoine method generally gives good prediction accuracy
relative to the other literature models. Four literature non-
linear correlations were used to estimate the vapor pressure
of C-H-O pure substances, being a function of reduced
temperature and critical pressure. To validate the proposed
method, the vapor pressures of 130 C-H-O pure substances
with more than 2019 experimental data points were
examined and an overall average absolute relative deviation
of 0.333% was achieved.
ACKNOWLEDGEMENTS
The supports of Shahreza branch of Islamic Azad
290
University for supporting this work are gratefully
acknowledged.
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